#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200324
loop_
_publ_author_name
'Chuan-De Wu'
'Ding-Ming Wu'
'Can-Zhong Lu'
'Jin-Shun Huang'
_publ_section_title
;
Octaaquabis[dihydrogen 1,2,4,5-benzenetetracarboxylate(2-)]dissodium(I)zinc(II)
dihydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m253
_journal_page_last               m255
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Na2 Zn (C10 H4 O8)2 (H2 O)8], 2H2 O'
_chemical_formula_moiety         'C20 H24 Na2 O24 Zn, 2H2 O'
_chemical_formula_sum            'C20 H28 Na2 O26 Zn'
_chemical_formula_weight         795.77
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2861(15)
_cell_length_b                   20.179(4)
_cell_length_c                   10.453(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1494.5(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.768
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 .0000 .5000 .0000 .0248(4) Uani d S 1 . . Zn
Na1 -.3159(4) .5000 -.3275(2) .0366(6) Uani d S 1 . . Na
O1 .0000 .3987(2) .0000 .0357(11) Uani d S 1 . . O
H1A .0627 .3711 .0505 .053 Uiso d G 1 . . H
O2 .0284(7) .5000 -.1976(4) .0335(11) Uani d S 1 . . O
H2A .074(8) .471(2) -.217(5) .050 Uiso d . 1 . . H
O3 -.2922(6) .5000 -.0845(4) .0300(9) Uani d S 1 . . O
H3A -.342(8) .530(2) -.060(5) .045 Uiso d . 1 . . H
O4 -.3311(9) .5000 -.5641(5) .0505(14) Uani d S 1 . . O
H4A -.3022 .5319 -.6014 .076 Uiso d G 1 . . H
O5 -.2010(5) .81208(17) -.1730(3) .0503(10) Uani d . 1 . . O
H56 -.194(9) .751(4) -.178(6) .075 Uiso d . 1 . . H
O6 -.1996(5) .69391(16) -.1729(3) .0494(10) Uani d . 1 . . O
O7 -.3064(5) .61205(15) -.3032(3) .0473(9) Uani d . 1 . . O
O8 -.3100(4) .89564(14) -.3015(3) .0360(8) Uani d . 1 . . O
O101 -.5000 .5955(2) .0000 .0325(10) Uani d S 1 . . O
H10A -.4410 .6229 .0552 .049 Uiso d G 1 . . H
C1 -.5000 .8207(3) -.5000 .0229(11) Uani d S 1 . . C
H1 -.5000 .865(3) -.5000 .026(15) Uiso d S 1 . . H
C2 -.3969(5) .71872(17) -.3887(4) .0214(8) Uani d . 1 . . C
C3 -.5000 .6868(3) -.5000 .0251(12) Uani d S 1 . . C
H3 -.5000 .641(3) -.5000 .015(13) Uiso d S 1 . . H
C4 -.2960(6) .67071(19) -.2820(4) .0291(9) Uani d . 1 . . C
C5 -.2965(6) .83554(19) -.2802(4) .0264(9) Uani d . 1 . . C
C6 -.3967(5) .78863(18) -.3886(3) .0209(8) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 .0311(6) .0200(5) .0217(5) .000 .0026(4) .000
Na1 .0550(17) .0197(12) .0301(13) .000 -.0006(12) .000
O1 .045(3) .018(2) .031(2) .000 -.0167(19) .000
O2 .050(3) .020(2) .032(2) .000 .013(2) .000
O3 .034(2) .023(2) .032(2) .000 .0051(18) .000
O4 .079(4) .031(3) .049(3) .000 .030(3) .000
O5 .071(3) .0287(18) .0336(17) -.0028(16) -.0228(17) -.0042(13)
O6 .069(3) .0265(18) .0351(18) .0011(15) -.0234(17) .0029(13)
O7 .068(2) .0194(17) .0423(18) .0041(14) -.0118(17) .0032(13)
O8 .053(2) .0209(15) .0304(15) -.0024(13) .0024(14) -.0047(12)
O101 .038(2) .021(2) .031(2) .000 -.0086(18) .000
C1 .029(3) .013(2) .025(3) .000 .003(2) .000
C2 .0236(19) .0185(18) .0204(18) .0008(15) .0019(15) .0028(14)
C3 .030(3) .017(3) .026(3) .000 .001(2) .000
C4 .031(2) .023(2) .029(2) .0032(17) -.0011(16) .0032(17)
C5 .028(2) .023(2) .0253(19) -.0024(16) .0012(16) -.0039(16)
C6 .0212(19) .0205(18) .0199(18) .0004(14) .0023(15) -.0013(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 2.045(4) yes
Zn1 O1 5_565 2.045(4) no
Zn1 O3 5_565 2.106(4) no
Zn1 O3 . 2.106(4) yes
Zn1 O2 5_565 2.123(4) no
Zn1 O2 . 2.123(4) yes
Zn1 Na1 5_565 3.653(3) no
Zn1 Na1 . 3.653(3) no
Na1 O7 6_565 2.274(3) no
Na1 O7 . 2.274(3) yes
Na1 O4 . 2.449(6) yes
Na1 O3 . 2.505(5) yes
Na1 O4 5_464 2.558(7) yes
Na1 O2 . 2.559(6) yes
Na1 Na1 5_464 3.962(5) no
O4 Na1 5_464 2.558(7) no
O1 H1A . .83(5) no
O2 H2A . .73(5) no
O3 H3A . .78(5) no
O4 H4A . .81(6) no
O5 C5 . 1.264(5) yes
O5 H56 . 1.24(7) no
O6 C4 . 1.281(5) yes
O6 H56 . 1.15(7) no
O7 C4 . 1.203(5) yes
O8 C5 . 1.233(5) yes
O101 H10A . .84(5) no
C1 C6 2_454 1.390(4) no
C1 C6 . 1.390(4) no
C1 H1 . .90(6) no
C2 C3 . 1.388(4) no
C2 C6 . 1.411(5) no
C2 C4 . 1.530(5) no
C3 C2 2_454 1.388(4) no
C3 H3 . .92(5) no
C5 C6 . 1.526(5) no